Geometry & MOs

Info

ID:	79729
PubChem CID:	49830173
Reduced:	ClSN2O3H15C21 (1)
Stoich.:	ABC2D3E15F21 (1)
Weight, g/mol:	424.122808
ΔH_f, kcal/mol:	-35.98
Dipole, Da:	4.82
IP(EA), eV:	-8.96(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-ium-1-yl]-2-(4-fluorophenyl)acetonitrile

Drug info:

PubChemData

Smile

CC1=CC=CN2C1=NC(=CC2=O)COC(=O)C=CC3=C(C4=CC=CC=C4S3)Cl

DOS

IR

Vibrations